1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol

C27H36N4O2 — CID 167228297

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol
SMILESOC(CN1CCc2ccccc2C1)CN1CCc2cc(N3CCN(C4COC4)CC3)ccc21
InChIInChI=1S/C27H36N4O2/c32-26(17-28-9-7-21-3-1-2-4-23(21)16-28)18-31-10-8-22-15-24(5-6-27(22)31)29-11-13-30(14-12-29)25-19-33-20-25/h1-6,15,25-26,32H,7-14,16-20H2
InChIKeyWXXDGJWESNFDKF-UHFFFAOYSA-N
MW448.61 g/mol
LogP1.99
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol (PubChem CID 167228297) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol
PubChem CID167228297
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol
SMILESOC(CN1CCc2ccccc2C1)CN1CCc2cc(N3CCN(C4COC4)CC3)ccc21
InChIInChI=1S/C27H36N4O2/c32-26(17-28-9-7-21-3-1-2-4-23(21)16-28)18-31-10-8-22-15-24(5-6-27(22)31)29-11-13-30(14-12-29)25-19-33-20-25/h1-6,15,25-26,32H,7-14,16-20H2
InChIKeyWXXDGJWESNFDKF-UHFFFAOYSA-N
XLogP1.99
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
CID 175293166
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-morpholin-4-yl-2-pyridinyl)methyl]imidazolidin-2-one
CID 174234040
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-morpholin-4-ylquinazolin-4-one
CID 156756726
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-3-pyridinyl]methyl]imidazolidin-2-one
CID 174234025
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol (CID 167228297) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol is OC(CN1CCc2ccccc2C1)CN1CCc2cc(N3CCN(C4COC4)CC3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol?
The InChIKey is WXXDGJWESNFDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c32-26(17-28-9-7-21-3-1-2-4-23(21)16-28)18-31-10-8-22-15-24(5-6-27(22)31)29-11-13-30(14-12-29)25-19-33-20-25/h1-6,15,25-26,32H,7-14,16-20H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol has a molecular weight of 448.61 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol is sourced from PubChem (CID 167228297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).